6PX9

Crystal structure of procaspase-8 in complex with covalent small molecule inhibitor 63-R

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D, E... (A, B, C, D, E...)	Caspase-8	polymer	274	31196.3	6	UniProt (Q14790) Pfam (PF00656)	Homo sapiens (Human)	CASP-8,Apoptotic cysteine protease,Apoptotic protease Mch-5,CAP4,FADD-homologous ICE/ced-3-like protease,FADD-like ICE,FLICE,ICE-like apoptotic protease 5,MORT1-associated ced-3 homolog,MACH
2	G (B)	N-{(3R)-1-[4-(morpholin-4-yl)benzene-1-carbonyl]piperidin-3-yl}-N-phenylacetamide	non-polymer		407.5	1	Chemie (63R)
3	H, I (A, B)	water	water		18.0	3	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F: 217 - 479 (UniProt: Q14790)

PDB	External Database	Details
Ala 374	Asp 433	engineered mutation
Ala 384	Asp 443	engineered mutation
Ser 409	Cys 468	engineered mutation
Ser 433	Cys 492	engineered mutation
Ala 480	-	expression tag
Ala 481	-	expression tag
Ala 482	-	expression tag
Leu 483	-	expression tag
Glu 484	-	expression tag
His 485	-	expression tag
His 486	-	expression tag
His 487	-	expression tag
His 488	-	expression tag
His 489	-	expression tag
His 490	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	187177.6
Non-Polymers*	Number of molecules	1
	Total formula weight	407.5
All*	Total formula weight	187585.1

*Water molecules are not included.